Mudanpioside B
PubChem CID: 21631102
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| Compound Synonyms | Mudanpioside B, Moudanpioside B, CHEMBL2205292 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C31H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZDSOWSESREIGP-DYMNNOMASA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -3.815 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.435 |
| Compound Name | Mudanpioside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 630.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.397447133333337 |
| Inchi | InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-25(37)15-3-7-17(32)8-4-15)43-26-23(35)22(34)21(33)19(42-26)12-40-24(36)16-5-9-18(39-2)10-6-16/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)OC)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients